N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide

C23H20Cl2N4O3 — CID 22095236

IUPACN-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nc3c(Cl)c(-c4ccccc4)[nH]n3c(=O)c2C)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4O3/c1-12-9-10-17(16(24)11-12)32-14(3)22(30)27-20-13(2)23(31)29-21(26-20)18(25)19(28-29)15-7-5-4-6-8-15/h4-11,14,28H,1-3H3,(H,27,30)
InChIKeyXJYHEPBERYUHEZ-UHFFFAOYSA-N
MW471.34 g/mol
LogP5.02
Rot. Bonds5

About N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide

N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide (PubChem CID 22095236) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide
PubChem CID22095236
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC NameN-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2nc3c(Cl)c(-c4ccccc4)[nH]n3c(=O)c2C)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4O3/c1-12-9-10-17(16(24)11-12)32-14(3)22(30)27-20-13(2)23(31)29-21(26-20)18(25)19(28-29)15-7-5-4-6-8-15/h4-11,14,28H,1-3H3,(H,27,30)
InChIKeyXJYHEPBERYUHEZ-UHFFFAOYSA-N
XLogP5.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 6485812
CID 6485812
CID 66889812
CID 66889812
CID 58448326
CID 58448326
CID 58448368
CID 58448368
CID 91447090
CID 91447090
CID 56609086
CID 56609086
CID 56628133
CID 56628133

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide?
The IUPAC name of N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide (CID 22095236) is N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide.
What is the SMILES notation for N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide?
The canonical SMILES for N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)Nc2nc3c(Cl)c(-c4ccccc4)[nH]n3c(=O)c2C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide?
The InChIKey is XJYHEPBERYUHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-12-9-10-17(16(24)11-12)32-14(3)22(30)27-20-13(2)23(31)29-21(26-20)18(25)19(28-29)15-7-5-4-6-8-15/h4-11,14,28H,1-3H3,(H,27,30).
What are the key properties of N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide?
N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide has a molecular weight of 471.34 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-6-methyl-7-oxo-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-2-(2-chloro-4-methylphenoxy)propanamide is sourced from PubChem (CID 22095236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).